ethyl 2-amino-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate

• ChemBase ID: 26336
• Molecular Formular: C13H20N2O3S
• Molecular Mass: 284.3745
• Monoisotopic Mass: 284.11946351
• SMILES: c1(c(c(c(s1)N)C(=O)OCC)C)C(=O)N(CC)CC
• Canonical SMILES: CCOC(=O)c1c(N)sc(c1C)C(=O)N(CC)CC
• InChI: InChI=1S/C13H20N2O3S/c1-5-15(6-2)12(16)10-8(4)9(11(14)19-10)13(17)18-7-3/h5-7,14H2,1-4H3
• InChIKey: CQFLXLZREFAIKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
• Synonyms: Ethyl 2-amino-5-[(diethylamino)carbonyl]-4-methylthiophene-3-carboxylate; 2-Amino-5-diethylcarbamoyl-4-methyl-thiophene-3-carboxylic acid ethyl ester

Database IDs

• CAS Number: 329082-04-4
• MDL Number: MFCD01114980
• PubChem SID: 160989643
• PubChem CID: 671084

CALCULATED PROPERTIES

• Acid pKa: 16.529606
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7585118
• LogD (pH = 7.4): 2.7585118
• Log P: 2.7585118
• Molar Refractivity: 76.9923 cm^3
• Polarizability: 28.436537 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.599

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%